Nuclear quantum effects in water and aqueous systems: Experiment, theory, and current challenges
Nuclear quantum effects influence the structure and dynamics of hydrogen-bonded systems,
such as water, which impacts their observed properties with widely varying magnitudes. This …
such as water, which impacts their observed properties with widely varying magnitudes. This …
Ring-polymer molecular dynamics: Quantum effects in chemical dynamics from classical trajectories in an extended phase space
S Habershon, DE Manolopoulos… - Annual review of …, 2013 - annualreviews.org
This article reviews the ring-polymer molecular dynamics model for condensed-phase
quantum dynamics. This model, which involves classical evolution in an extended ring …
quantum dynamics. This model, which involves classical evolution in an extended ring …
The properties of water: Insights from quantum simulations
The properties of water play a central role in many phenomena of relevance to different
areas of science, including physics, chemistry, biology, geology, and climate research …
areas of science, including physics, chemistry, biology, geology, and climate research …
Comparison of path integral molecular dynamics methods for the infrared absorption spectrum of liquid water
S Habershon, GS Fanourgakis… - The Journal of chemical …, 2008 - pubs.aip.org
The ring polymer molecular dynamics (RPMD) and partially adiabatic centroid molecular
dynamics (PA-CMD) methods are compared and contrasted in an application to the infrared …
dynamics (PA-CMD) methods are compared and contrasted in an application to the infrared …
Zero point energy leakage in condensed phase dynamics: An assessment of quantum simulation methods for liquid water
S Habershon, DE Manolopoulos - The Journal of chemical physics, 2009 - pubs.aip.org
The approximate quantum mechanical ring polymer molecular dynamics (RPMD) and
linearized semiclassical initial value representation (LSC-IVR) methods are compared and …
linearized semiclassical initial value representation (LSC-IVR) methods are compared and …
New phase space formulations and quantum dynamics approaches
We report recent progress on the phase space formulation of quantum mechanics with
coordinate‐momentum variables, focusing more on new theory of (weighted) constraint …
coordinate‐momentum variables, focusing more on new theory of (weighted) constraint …
Electronically nonadiabatic dynamics via semiclassical initial value methods
WH Miller - The Journal of Physical Chemistry A, 2009 - ACS Publications
In the late 1970s Meyer and Miller (MM)[J. Chem. Phys. 1979, 70, 3214.] presented a
classical Hamiltonian corresponding to a finite set of electronic states of a molecular system …
classical Hamiltonian corresponding to a finite set of electronic states of a molecular system …
Semiclassical “Divide-and-Conquer” method for spectroscopic calculations of high dimensional molecular systems
A new semiclassical “divide-and-conquer” method is presented with the aim of
demonstrating that quantum dynamics simulations of high dimensional molecular systems …
demonstrating that quantum dynamics simulations of high dimensional molecular systems …
Proton transfer in a polar solvent from ring polymer reaction rate theory
R Collepardo-Guevara, IR Craig… - The Journal of chemical …, 2008 - pubs.aip.org
We have used the ring polymer molecular dynamics method to study the Azzouz–Borgis
model for proton transfer between phenol (AH) and trimethylamine (B) in liquid methyl …
model for proton transfer between phenol (AH) and trimethylamine (B) in liquid methyl …
On-the-fly ab initio semiclassical calculation of glycine vibrational spectrum
We present an on-the-fly ab initio semiclassical study of vibrational energy levels of glycine,
calculated by Fourier transform of the wavepacket correlation function. It is based on a …
calculated by Fourier transform of the wavepacket correlation function. It is based on a …